5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine

C8H8F4N6O2 — CID 103473085

IUPAC5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(COCC(F)(F)C(F)F)no2)n1
InChIInChI=1S/C8H8F4N6O2/c9-6(10)8(11,12)2-19-1-3-14-5(20-18-3)4-15-7(13)17-16-4/h6H,1-2H2,(H3,13,15,16,17)
InChIKeyZPAOIUUWHVBNSZ-UHFFFAOYSA-N
MW296.18 g/mol
LogP0.85
Rot. Bonds6

About 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine

5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 103473085) has the molecular formula C8H8F4N6O2 and a molecular weight of 296.18 g/mol. Its IUPAC name is 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
PubChem CID103473085
Molecular FormulaC8H8F4N6O2
Molecular Weight296.18 g/mol
Exact Mass296.06
IUPAC Name5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(COCC(F)(F)C(F)F)no2)n1
InChIInChI=1S/C8H8F4N6O2/c9-6(10)8(11,12)2-19-1-3-14-5(20-18-3)4-15-7(13)17-16-4/h6H,1-2H2,(H3,13,15,16,17)
InChIKeyZPAOIUUWHVBNSZ-UHFFFAOYSA-N
XLogP0.85
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (CID 103473085) is 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2nc(COCC(F)(F)C(F)F)no2)n1.
What is the InChIKey of 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is ZPAOIUUWHVBNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N6O2/c9-6(10)8(11,12)2-19-1-3-14-5(20-18-3)4-15-7(13)17-16-4/h6H,1-2H2,(H3,13,15,16,17).
What are the key properties of 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 296.18 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 103473085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).